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Chemical ID: 7215177

c1ccc(cc1)c2cc([nH+]c3c2c(c(s3)C(=O)N)NC(=O)c4ccccc4Cl)C(F)F

Chemical ID:

7215177

Name [?]:

7-(2-chlorobenzoyl)amino-3-(difluoromethyl)-5-phenyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide

SMILES [?]:

c1ccc(cc1)c2cc([nH+]c3c2c(c(s3)C(=O)N)NC(=O)c4ccccc4Cl)C(F)F

InChi [?]:

InChI=1/C22H14ClF2N3O2S/c23-14-9-5-4-8-12(14)21(30)28-17-16-13(11-6-2-1-3-7-11)10-15(19(24)25)27-22(16)31-18(17)20(26)29/h1-10,19H,(H2,26,29)(H,28,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,24,25,3,5,23,26,8,4,22,7,27,9,12,13,14,29,16,20,11,28,30,31,18,10,19,17,21,15/E:(2,3)(6,7)(24,25)/rA:31nCCCCCCCCCN+CCCCSCONNCOCCCCCCClCFF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;d13;s11s14;s14;d16;s16;s13;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s9;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₅ClF₂N₃O₂S+
All Atoms:	46
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-23.3487
Area:	576.161
Solvation:	-37.7527
Coulombic:	-46.2983

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	458.889
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	5.09
LogP (Chemaxon):	4.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value